4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol

C19H19NO4 — CID 136593307

IUPAC4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCc1c(O)cc(N=O)cc1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H19NO4/c1-12(2)3-7-16-14(10-15(20-24)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h3-6,8-11,21-23H,7H2,1-2H3/b6-4+
InChIKeyBWMGBOMAWVMKIB-GQCTYLIASA-N
MW325.36 g/mol
LogP4.88
Rot. Bonds5

About 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol

4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol (PubChem CID 136593307) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol
PubChem CID136593307
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol
SMILESCC(C)=CCc1c(O)cc(N=O)cc1/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H19NO4/c1-12(2)3-7-16-14(10-15(20-24)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h3-6,8-11,21-23H,7H2,1-2H3/b6-4+
InChIKeyBWMGBOMAWVMKIB-GQCTYLIASA-N
XLogP4.88
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-Nitronaphthalene-1,2-diol
CID 3996428
4-[(2R,3S)-4-(4,5-dihydroxy-2-nitrophenyl)-2,3-dimethylbutyl]-5-nitrobenzene-1,2-diol
CID 10340455
3-Aminonaphthalene-1,2-diol
CID 437034
6-Amino-1,2-dihydroxynaphthalene
CID 30682
4-[(3,4-Dihydroxyphenyl)methyl]-5-nitrobenzene-1,2-diol
CID 66546269
1,2-Naphthalenediol, 6-amino-, hydrochloride
CID 30681
3-Nitro-5-(2-phenylethyl)benzene-1,2-diol
CID 11097276
3-Nitronaphthalen-1-ol
CID 15004980
6-Aminonaphthalene-1,2-diol hydrobromide
CID 155821186
3,4-Dihydroxy-4'-nitrostilbene
CID 11579751
1,2-Dihydroxy-4-nitronaphthalene
CID 54339442
Nitroso-3-Naphtol
CID 89031737

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol (CID 136593307) is 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol is CC(C)=CCc1c(O)cc(N=O)cc1/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol?
The InChIKey is BWMGBOMAWVMKIB-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(2)3-7-16-14(10-15(20-24)11-18(16)22)6-4-13-5-8-17(21)19(23)9-13/h3-6,8-11,21-23H,7H2,1-2H3/b6-4+.
What are the key properties of 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol?
4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol has a molecular weight of 325.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-hydroxy-2-(3-methylbut-2-enyl)-5-nitrosophenyl]ethenyl]benzene-1,2-diol is sourced from PubChem (CID 136593307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).